MassBank Record: MSBNK-RIKEN-PR307813
ACCESSION: MSBNK-RIKEN-PR307813
RECORD_TITLE: Ginsenoside-Rg1; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Ginsenoside-Rg1
CH$COMPOUND_CLASS: Triterpene saponins
CH$FORMULA: C42H72O14
CH$EXACT_MASS: 801.024
CH$SMILES: CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3
CH$LINK: INCHIKEY
YURJSTAIMNSZAE-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.79915
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 845.490409804
PK$SPLASH: splash10-000i-1700009330-87145eb4ea2dc1ed2c50
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
59.01209 10.0 10
59.0155 7.0 7
71.00861 12.0 12
71.01279 17.0 17
71.04993 5.0 5
73.02568 7.0 7
83.0127 5.0 5
85.90201 5.0 5
89.023 108.0 108
89.03048 19.0 19
98.03329 5.0 5
101.02351 119.0 119
107.02827 7.0 7
113.02305 111.0 111
119.03487 174.0 174
120.04061 6.0 6
121.03775 5.0 5
124.49571 5.0 5
125.02188 5.0 5
129.01794 9.0 9
131.03279 32.0 32
133.0507 7.0 7
143.02831 11.0 11
143.03452 36.0 36
143.04173 14.0 14
149.0425 21.0 21
159.0262 34.0 34
161.04416 309.0 309
161.83484 9.0 9
162.04796 12.0 12
162.05418 6.0 6
163.04771 7.0 7
179.05511 258.0 258
180.06529 11.0 11
242.61145 7.0 7
273.0947 6.0 6
291.75784 6.0 6
357.67664 5.0 5
394.37988 6.0 6
394.93683 7.0 7
395.70236 5.0 5
445.03287 7.0 7
475.32492 5.0 5
475.37463 99.0 99
476.37561 27.0 27
477.39926 5.0 5
485.52243 7.0 7
532.26196 7.0 7
584.17603 5.0 5
590.04486 5.0 5
619.41968 31.0 31
620.4375 7.0 7
621.43646 6.0 6
628.60992 7.0 7
637.26917 5.0 5
637.43268 1000.0 999
637.49683 6.0 6
638.43896 267.0 267
638.48242 7.0 7
639.41785 13.0 13
639.43658 21.0 21
639.45184 11.0 11
640.47412 5.0 5
641.43402 6.0 6
680.42499 6.0 6
702.08917 7.0 7
799.39417 5.0 5
799.48334 594.0 593
800.48016 232.0 232
800.50812 74.0 74
801.49048 91.0 91
802.48242 18.0 18
802.51947 8.0 8
802.83759 5.0 5
825.95892 5.0 5
834.02045 6.0 6
845.45831 17.0 17
845.49622 108.0 108
//